3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid

C21H24N2O5 — CID 90301797

IUPAC3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C21H24N2O5/c1-15(22-20(24)27-14-16-5-3-2-4-6-16)17-7-9-18(10-8-17)28-19-11-12-23(13-19)21(25)26/h2-10,15,19H,11-14H2,1H3,(H,22,24)(H,25,26)/t15-,19?/m0/s1
InChIKeyXQDJKVBKQHPOAX-FUKCDUGKSA-N
MW384.43 g/mol
LogP3.81
Rot. Bonds6

About 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid

3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 90301797) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID90301797
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C21H24N2O5/c1-15(22-20(24)27-14-16-5-3-2-4-6-16)17-7-9-18(10-8-17)28-19-11-12-23(13-19)21(25)26/h2-10,15,19H,11-14H2,1H3,(H,22,24)(H,25,26)/t15-,19?/m0/s1
InChIKeyXQDJKVBKQHPOAX-FUKCDUGKSA-N
XLogP3.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(phenylmethoxycarbonylamino)phenoxy]piperidine-1-carboxylic acid
CID 18536514
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate
CID 126540083
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825021
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid (CID 90301797) is 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid is C[C@H](NC(=O)OCc1ccccc1)c1ccc(OC2CCN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is XQDJKVBKQHPOAX-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15(22-20(24)27-14-16-5-3-2-4-6-16)17-7-9-18(10-8-17)28-19-11-12-23(13-19)21(25)26/h2-10,15,19H,11-14H2,1H3,(H,22,24)(H,25,26)/t15-,19?/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid?
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90301797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).